What is it about?
The objective of this paper is to simply present the computational findings of the DFT calculations. The structural, electrical, optical, and mechanical properties of Ga2O3 is studied, and the observed results are presented here. This journal includes valuable data to deepen the understanding of Ga2O3. This work aims to provide insight into and stimulate more research studies in this promising field.
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Why is it important?
Our findings advance the knowledge on Ga2O3, key for their use, and explained the structural, electronic, optical and mechanical properties. The author here also explains why the direct gap absorption corresponding to the calculated bandgap (with ab. initio semi-local "GGA" XC functional) is not observed in this work, where the optical bandgap can be measured from the onset of the absorption spectra is closely matched to other experimental value.
Perspectives
Our ab. Initio formalism has been employed to investigate the electronic bandstructure, PDOS, dielectric functions, elastic constants, bulk, shear modulus, young’s modulus, and Poisson’s Ratio. In this work, we have shown that the material is indirect bandgap, elastic and covalent. The data obtained in this framework can be useful not only in providing an insight into, but also in stimulating more research studies in this promising field.
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: The electronic, optical, elastic, and mechanical properties of triclinic Ga2O3 with density functional theory, Computational Condensed Matter, December 2021, Elsevier,
DOI: 10.1016/j.cocom.2021.e00593.
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